Structure details of probe MRK-560 and control GSI-NC
| MRK-560 | GSI-NC | |
|---|---|---|
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| IUPAC name | N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-1,1,1-trifluoro-methanesulfonamide | 1,1-dimethyl-ethyl 2-((4-(4-chloro-phenylsulfonyl)-4-(2,5-difluoro-phenyl)-cyclohexylamino)-methyl)-pyrrolidine-1-carboxylate |
| Molecular weight | 517.92 g/mol | 568.2 g/mol |
| SMILES | C1CC(CCC1NS(C(F)(F)F)(=O)=O)(c1cc(ccc1F)F)S(c1ccc(cc1)[Cl])(=O)=O | CC(C)(C)OC(N1CCCC1CNC1CCC(CC1)(c1cc(ccc1F)F)S(c1ccc(cc1)[Cl])(=O)=O)=O |
| InChi | InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2 | InChI=1S/C28H35ClF2N2O4S/c1-27(2,3)37-26(34)33-16-4-5-22(33)18-32-21-12-14-28(15-13-21,24-17-20(30)8-11-25(24)31)38(35,36)23-9-6-19(29)7-10-23/h6-11,17,21-22,32H,4-5,12-16,18H2,1-3H3 |
| InChi key | WDZVWDXOIGQJIO-UHFFFAOYSA-N | TTWGDSSADVBNQY-UHFFFAOYSA-N |
| Molecular formular | C19H17ClF5NO4S2 | C28H35ClF2N2O4S |
| Number of chiral centres | 2 | 1 |
| Number of rotational bonds | 5 | 9 |
| Number of hydrogen bond acceptors | 26 | 8 |
| Number of hydrogen bond donors | 1 | 1 |